GENERAL INFO

Title: /SupportingStructures/Benchmark/b3lyp_6311dp TS2WW
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H21NO3
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -712.519524070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5505 -5.4898 2.8894 6.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3636 -115.2384 -93.3054 25.0944 -5.1043 20.7930

JOB |

Energies

Energy Value Units
SCF Done: -712.519524070 Eh
Zero-point correction 0.305167 Eh
Thermal correction to Energy 0.324434 Eh
Thermal correction to Enthalpy 0.325378 Eh
Thermal correction to Gibbs Free Energy 0.256039 Eh
Sum of electronic and zero-point Energies -712.214357 Eh
Sum of electronic and thermal Energies -712.195090 Eh
Sum of electronic and thermal Enthalpies -712.194146 Eh
Sum of electronic and thermal Free Energies -712.263485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5505 -5.4898 2.8894 6.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3636 -115.2384 -93.3054 25.0944 -5.1043 20.7930

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